trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol

C12H13F2NO3 — CID 102732980

IUPACtrans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
SMILESO[C@H]1CCC[C@@H]1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO3/c13-12(14)17-10-5-4-7(6-11(10)18-12)15-8-2-1-3-9(8)16/h4-6,8-9,15-16H,1-3H2/t8-,9-/m0/s1
InChIKeyAWSMUBRTBSVJFS-IUCAKERBSA-N
MW257.24 g/mol
LogP2.33
Rot. Bonds2

About trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol

trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol (PubChem CID 102732980) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
PubChem CID102732980
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nametrans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
SMILESO[C@H]1CCC[C@@H]1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO3/c13-12(14)17-10-5-4-7(6-11(10)18-12)15-8-2-1-3-9(8)16/h4-6,8-9,15-16H,1-3H2/t8-,9-/m0/s1
InChIKeyAWSMUBRTBSVJFS-IUCAKERBSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43109383
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclopentan-1-ol
CID 60886680
N-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoro-1,3-benzodioxol-5-amine
CID 63422949
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclohexan-1-ol
CID 60886931
2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine
CID 65080837
2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
CID 62871583
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
CID 112633175
trans-(1S,2S)-2-(3,5-difluoroanilino)cyclopentan-1-ol
CID 93345900
trans-(1R,2R)-2-(3,4-dimethylanilino)cyclopentan-1-ol
CID 102732999
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxamide
CID 75461125
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyrrolidine-2,5-dione
CID 43637809

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol (CID 102732980) is trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol is O[C@H]1CCC[C@@H]1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol?
The InChIKey is AWSMUBRTBSVJFS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-12(14)17-10-5-4-7(6-11(10)18-12)15-8-2-1-3-9(8)16/h4-6,8-9,15-16H,1-3H2/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol has a molecular weight of 257.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol is sourced from PubChem (CID 102732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).